3-prop-2-enylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one

C12H10F3N3OS — CID 2743302

IUPAC3-prop-2-enylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESC=CCSc1n[nH]c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3N3OS/c1-2-6-20-11-17-16-10(19)18(11)9-5-3-4-8(7-9)12(13,14)15/h2-5,7H,1,6H2,(H,16,19)
InChIKeyUNXQDKGYQJSCLI-UHFFFAOYSA-N
MW301.29 g/mol
LogP2.86
Rot. Bonds4

About 3-prop-2-enylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one

3-prop-2-enylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (PubChem CID 2743302) has the molecular formula C12H10F3N3OS and a molecular weight of 301.29 g/mol. Its IUPAC name is 3-prop-2-enylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-prop-2-enylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
PubChem CID2743302
Molecular FormulaC12H10F3N3OS
Molecular Weight301.29 g/mol
Exact Mass301.05
IUPAC Name3-prop-2-enylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one
SMILESC=CCSc1n[nH]c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3N3OS/c1-2-6-20-11-17-16-10(19)18(11)9-5-3-4-8(7-9)12(13,14)15/h2-5,7H,1,6H2,(H,16,19)
InChIKeyUNXQDKGYQJSCLI-UHFFFAOYSA-N
XLogP2.86
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-prop-2-enylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one (CID 2743302) is 3-prop-2-enylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-prop-2-enylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-prop-2-enylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is C=CCSc1n[nH]c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-prop-2-enylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
The InChIKey is UNXQDKGYQJSCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3OS/c1-2-6-20-11-17-16-10(19)18(11)9-5-3-4-8(7-9)12(13,14)15/h2-5,7H,1,6H2,(H,16,19).
What are the key properties of 3-prop-2-enylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one?
3-prop-2-enylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one has a molecular weight of 301.29 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 2743302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).